(E)-4-(1,3-benzothiazol-2-yl)-5-[4-(diethylamino)phenyl]pent-4-enoate

C22H23N2O2S- — CID 7939346

IUPAC(E)-4-(1,3-benzothiazol-2-yl)-5-[4-(diethylamino)phenyl]pent-4-enoate
SMILESCCN(CC)c1ccc(/C=C(\CCC(=O)[O-])c2nc3ccccc3s2)cc1
InChIInChI=1S/C22H24N2O2S/c1-3-24(4-2)18-12-9-16(10-13-18)15-17(11-14-21(25)26)22-23-19-7-5-6-8-20(19)27-22/h5-10,12-13,15H,3-4,11,14H2,1-2H3,(H,25,26)/p-1/b17-15+
InChIKeyAHFVXMGYPPLGIL-BMRADRMJSA-M
MW379.51 g/mol
LogP4.21
Rot. Bonds8

About (E)-4-(1,3-benzothiazol-2-yl)-5-[4-(diethylamino)phenyl]pent-4-enoate

(E)-4-(1,3-benzothiazol-2-yl)-5-[4-(diethylamino)phenyl]pent-4-enoate (PubChem CID 7939346) has the molecular formula C22H23N2O2S- and a molecular weight of 379.51 g/mol. Its IUPAC name is (E)-4-(1,3-benzothiazol-2-yl)-5-[4-(diethylamino)phenyl]pent-4-enoate.

Molecular Properties

Compound Name(E)-4-(1,3-benzothiazol-2-yl)-5-[4-(diethylamino)phenyl]pent-4-enoate
PubChem CID7939346
Molecular FormulaC22H23N2O2S-
Molecular Weight379.51 g/mol
Exact Mass379.15
IUPAC Name(E)-4-(1,3-benzothiazol-2-yl)-5-[4-(diethylamino)phenyl]pent-4-enoate
SMILESCCN(CC)c1ccc(/C=C(\CCC(=O)[O-])c2nc3ccccc3s2)cc1
InChIInChI=1S/C22H24N2O2S/c1-3-24(4-2)18-12-9-16(10-13-18)15-17(11-14-21(25)26)22-23-19-7-5-6-8-20(19)27-22/h5-10,12-13,15H,3-4,11,14H2,1-2H3,(H,25,26)/p-1/b17-15+
InChIKeyAHFVXMGYPPLGIL-BMRADRMJSA-M
XLogP4.21
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Related Compounds

(E)-4-(1,3-benzothiazol-2-yl)-5-(4-hydroxyphenyl)pent-4-enoate
CID 135750834
4-[2,2-bis(1,3-benzothiazol-2-yl)ethenyl]-N,N-diethylaniline
CID 3626172
(E)-4-(1,3-benzothiazol-2-yl)-5-naphthalen-2-ylpent-4-enoate
CID 7970844
(E)-4-(1,3-benzothiazol-2-yl)-5-(3,4-dichlorophenyl)pent-4-enoate
CID 7873543
(E)-4-(1,3-benzothiazol-2-yl)-5-(3-ethoxy-4-methoxyphenyl)pent-4-enoate
CID 7991436
(E)-4-(1,3-benzothiazol-2-yl)-5-(4-methyl-3-nitrophenyl)pent-4-enoate
CID 7594316
(E)-4-(1,3-benzothiazol-2-yl)-5-(2-chlorophenyl)pent-4-enoate
CID 7970798
(E)-4-(1,3-benzothiazol-2-yl)-5-[4-methoxy-3-(2-methylpropoxy)phenyl]pent-4-enoate
CID 7516007
(E)-4-(1,3-benzothiazol-2-yl)-5-[2-(trifluoromethyl)phenyl]pent-4-enoate
CID 7993376
(E)-3-(1,3-benzothiazol-2-yl)-4-(4-methoxycarbonylphenyl)but-3-enoate
CID 7810356
3-(1,3-benzothiazol-2-yl)-4-(4-nitrophenyl)but-3-enoate
CID 7062478
4-(1,3-benzothiazol-2-yl)-5-(4-cyanophenyl)pent-4-enoic acid
CID 3974081

Frequently Asked Questions

What is the IUPAC name of (E)-4-(1,3-benzothiazol-2-yl)-5-[4-(diethylamino)phenyl]pent-4-enoate?
The IUPAC name of (E)-4-(1,3-benzothiazol-2-yl)-5-[4-(diethylamino)phenyl]pent-4-enoate (CID 7939346) is (E)-4-(1,3-benzothiazol-2-yl)-5-[4-(diethylamino)phenyl]pent-4-enoate.
What is the SMILES notation for (E)-4-(1,3-benzothiazol-2-yl)-5-[4-(diethylamino)phenyl]pent-4-enoate?
The canonical SMILES for (E)-4-(1,3-benzothiazol-2-yl)-5-[4-(diethylamino)phenyl]pent-4-enoate is CCN(CC)c1ccc(/C=C(\CCC(=O)[O-])c2nc3ccccc3s2)cc1.
What is the InChIKey of (E)-4-(1,3-benzothiazol-2-yl)-5-[4-(diethylamino)phenyl]pent-4-enoate?
The InChIKey is AHFVXMGYPPLGIL-BMRADRMJSA-M. The full InChI is InChI=1S/C22H24N2O2S/c1-3-24(4-2)18-12-9-16(10-13-18)15-17(11-14-21(25)26)22-23-19-7-5-6-8-20(19)27-22/h5-10,12-13,15H,3-4,11,14H2,1-2H3,(H,25,26)/p-1/b17-15+.
What are the key properties of (E)-4-(1,3-benzothiazol-2-yl)-5-[4-(diethylamino)phenyl]pent-4-enoate?
(E)-4-(1,3-benzothiazol-2-yl)-5-[4-(diethylamino)phenyl]pent-4-enoate has a molecular weight of 379.51 g/mol, XLogP of 4.21, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(1,3-benzothiazol-2-yl)-5-[4-(diethylamino)phenyl]pent-4-enoate is sourced from PubChem (CID 7939346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).